(2S,4R)-1-(1-benzofuran-2-ylsulfonyl)-4-hydroxy-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide

C28H25F3N2O6S — CID 122685655

About (2S,4R)-1-(1-benzofuran-2-ylsulfonyl)-4-hydroxy-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-(1-benzofuran-2-ylsulfonyl)-4-hydroxy-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685655) has the molecular formula C28H25F3N2O6S and a molecular weight of 574.58 g/mol. Its IUPAC name is (2S,4R)-1-(1-benzofuran-2-ylsulfonyl)-4-hydroxy-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-(1-benzofuran-2-ylsulfonyl)-4-hydroxy-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 122685655
• Molecular Formula: C28H25F3N2O6S
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.14
• IUPAC Name: (2S,4R)-1-(1-benzofuran-2-ylsulfonyl)-4-hydroxy-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1cc2ccccc2o1
• InChI: InChI=1S/C28H25F3N2O6S/c29-28(30,31)21-10-8-18(9-11-21)17-38-23-6-3-4-19(12-23)15-32-27(35)24-14-22(34)16-33(24)40(36,37)26-13-20-5-1-2-7-25(20)39-26/h1-13,22,24,34H,14-17H2,(H,32,35)/t22-,24+/m1/s1
• InChIKey: UOBMPUJXXDQBAF-VWNXMTODSA-N
• XLogP: 4.47
• TPSA: 109.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(1-benzofuran-2-ylsulfonyl)-4-hydroxy-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-(1-benzofuran-2-ylsulfonyl)-4-hydroxy-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide (CID 122685655) is (2S,4R)-1-(1-benzofuran-2-ylsulfonyl)-4-hydroxy-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-(1-benzofuran-2-ylsulfonyl)-4-hydroxy-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-(1-benzofuran-2-ylsulfonyl)-4-hydroxy-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1cc2ccccc2o1.

What is the InChIKey of (2S,4R)-1-(1-benzofuran-2-ylsulfonyl)-4-hydroxy-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is UOBMPUJXXDQBAF-VWNXMTODSA-N. The full InChI is InChI=1S/C28H25F3N2O6S/c29-28(30,31)21-10-8-18(9-11-21)17-38-23-6-3-4-19(12-23)15-32-27(35)24-14-22(34)16-33(24)40(36,37)26-13-20-5-1-2-7-25(20)39-26/h1-13,22,24,34H,14-17H2,(H,32,35)/t22-,24+/m1/s1.

What are the key properties of (2S,4R)-1-(1-benzofuran-2-ylsulfonyl)-4-hydroxy-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-(1-benzofuran-2-ylsulfonyl)-4-hydroxy-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-(1-benzofuran-2-ylsulfonyl)-4-hydroxy-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).